CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196808_m2_p7 (2539640)

Formula C₁₀H₂₃N₂O₂

MW 203.3

InChIKey TWPJGWTZBKAMPY-QBSNZSLANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP -0.0519

PSA 64.94

MR 58.2953

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.3578

PM7_Total_Energy_ev -2495.59661

PM7_Electronic_Energy_ev -16857.61371

PM7_Dipole_Debye 6.20641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.277

PM7_LUMO_Energy_ev -3.262

PM7_COSMO_Area_square_ang 245.58

PM7_COSMO_Volue_cubic_ang 280.51

PM7_Electron_Affinity_ev 3.262

PM7_Ionization_Energy_ev 12.277

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -7.7695

PM7_Electronigativity_ev 7.7695

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 6.696076566833056

OPENEYE_Name (2~{S})-2-azaniumyl-6-[ethyl(dimethyl)ammonio]hexanoate

SMILES C(=O)(C(CCCC[N+](C)(C)CC)[NH3+])[O-]

Canonical_SMILES CC[N+](CCCC[C@@H](C(=O)O)[NH3+])(C)C

InChI 1/C10H22N2O2/c1-4-12(2,3)8-6-5-7-9(11)10(13)14/h9H,4-8,11H2,1-3H3/p+1/fC10H23N2O2/h11H/q+1

InChI_3D 1S/C10H22N2O2/c1-4-12(2,3)8-6-5-7-9(11)10(13)14/h9H,4-8,11H2,1-3H3/p+2/t9-/m0/s1

AuxInfo 1/1/N:2,3,4,8,5,6,7,9,10,1,11,12,13,14/E:(2,3)(13,14)/F:m/E:m/CRV:12+1,14-1/rA:37cCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2;s6;s1s7;s10;s3s4s8s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;2.8301,-5.0981,0;4.6962,-3.866,0;4.3301,-2.5,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;3.3301,-4.2321,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;2.3971,-4.8481,0;3.2631,-5.3481,0;2.5801,-5.5311,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;3.8971,-2.25,0;4.7631,-2.75,0;4.5801,-2.067,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.116,-1.799,0;.616,-.933,0;3.7631,-4.4821,0;2.8971,-3.9821,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates CHEMBL5196808_m2_p7;CHEMBL5222325_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196808_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196808_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196808_m2_p7.sdf

Formula	C₁₀H₂₃N₂O₂
MW	203.3
InChIKey	TWPJGWTZBKAMPY-QBSNZSLANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	-0.0519
PSA	64.94
MR	58.2953
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.3578
PM7_Total_Energy_ev	-2495.59661
PM7_Electronic_Energy_ev	-16857.61371
PM7_Dipole_Debye	6.20641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.277
PM7_LUMO_Energy_ev	-3.262
PM7_COSMO_Area_square_ang	245.58
PM7_COSMO_Volue_cubic_ang	280.51
PM7_Electron_Affinity_ev	3.262
PM7_Ionization_Energy_ev	12.277
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-7.7695
PM7_Electronigativity_ev	7.7695
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	6.696076566833056
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[ethyl(dimethyl)ammonio]hexanoate
SMILES	C(=O)(C(CCCC[N+](C)(C)CC)[NH3+])[O-]
Canonical_SMILES	CC[N+](CCCC[C@@H](C(=O)O)[NH3+])(C)C
InChI	1/C10H22N2O2/c1-4-12(2,3)8-6-5-7-9(11)10(13)14/h9H,4-8,11H2,1-3H3/p+1/fC10H23N2O2/h11H/q+1
InChI_3D	1S/C10H22N2O2/c1-4-12(2,3)8-6-5-7-9(11)10(13)14/h9H,4-8,11H2,1-3H3/p+2/t9-/m0/s1
AuxInfo	1/1/N:2,3,4,8,5,6,7,9,10,1,11,12,13,14/E:(2,3)(13,14)/F:m/E:m/CRV:12+1,14-1/rA:37cCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2;s6;s1s7;s10;s3s4s8s9;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;2.8301,-5.0981,0;4.6962,-3.866,0;4.3301,-2.5,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;3.3301,-4.2321,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;2.3971,-4.8481,0;3.2631,-5.3481,0;2.5801,-5.5311,0;4.9462,-3.433,0;4.4462,-4.299,0;5.1292,-4.116,0;3.8971,-2.25,0;4.7631,-2.75,0;4.5801,-2.067,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.116,-1.799,0;.616,-.933,0;3.7631,-4.4821,0;2.8971,-3.9821,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	CHEMBL5196808_m2_p7;CHEMBL5222325_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196808_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196808_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196808_m2_p7.sdf